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Crizotinib-d5 (PF-02341066)

CAT: 1596-AR-C03705-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C03705-01Size:10 Units
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CAS Number
1395950-84-1
Synonyms
(R) -Crizotinib-d5 (piperidine-3,3,4,5,5-d5)
Molecular Formula
C21H17Cl2FN5OD5
Molecular Weight
455.38
API Name
Crizotinib

Chemical Information

Crizotinib-d5
CAS Number1395950-84-1
PubChem CID156588737
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(3,3,4,5,5-pentadeuteriopiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
Molecular FormulaC21H22Cl2FN5O
Molecular Weight455.4
XLogP3.7
Topological Polar Surface Area78
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity557
SMILES
[2H]C1(CNCC(C1([2H])N2C=C(C=N2)C3=CC(=C(N=C3)N)O[C@H](C)C4=C(C=CC(=C4Cl)F)Cl)([2H])[2H])[2H]
InChI
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1/i4D2,5D2,15D
InChIKey
KTEIFNKAUNYNJU-LJIFSARKSA-N
Chemical Structure
2D Structure
2D structure of Crizotinib-d5
CAS: 1395950-84-1
CID: 156588737
Formula: C21H22Cl2FN5O
MW: 455.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.4
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass454.1499276
Monoisotopic Mass454.1499276
Topological Polar Surface Area78 Ų
Heavy Atom Count30
Formal Charge0
Complexity557
Isotope Atom Count5
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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